2,2-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-3-one

C22H32F3N9O — CID 175201677

About 2,2-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-3-one

2,2-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-3-one (PubChem CID 175201677) has the molecular formula C22H32F3N9O and a molecular weight of 495.55 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-3-one.

Molecular Properties

• Compound Name: 2,2-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-3-one
• PubChem CID: 175201677
• Molecular Formula: C22H32F3N9O
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.27
• IUPAC Name: 2,2-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-3-one
• SMILES: Cc1nn(C2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCN2CC(=O)C2(C)C)n1
• InChI: InChI=1S/C22H32F3N9O/c1-14-18(31-34(30-14)15-6-10-32(4)11-7-15)28-20-27-12-16(22(23,24)25)19(29-20)26-8-5-9-33-13-17(35)21(33,2)3/h12,15H,5-11,13H2,1-4H3,(H2,26,27,28,29,31)
• InChIKey: KHNNHSFQUSUKOX-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-3-one?

The IUPAC name of 2,2-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-3-one (CID 175201677) is 2,2-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-3-one.

What is the SMILES notation for 2,2-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-3-one?

The canonical SMILES for 2,2-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-3-one is Cc1nn(C2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCN2CC(=O)C2(C)C)n1.

What is the InChIKey of 2,2-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-3-one?

The InChIKey is KHNNHSFQUSUKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N9O/c1-14-18(31-34(30-14)15-6-10-32(4)11-7-15)28-20-27-12-16(22(23,24)25)19(29-20)26-8-5-9-33-13-17(35)21(33,2)3/h12,15H,5-11,13H2,1-4H3,(H2,26,27,28,29,31).

What are the key properties of 2,2-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-3-one?

2,2-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-3-one has a molecular weight of 495.55 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-3-one is sourced from PubChem (CID 175201677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).